4-(1-hydroxycyclohexyl)-2-(methylamino)-6-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C20H19F3N6O — CID 68669340

IUPAC4-(1-hydroxycyclohexyl)-2-(methylamino)-6-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCNc1nc(-c2c[nH]c3ncc(C(F)(F)F)cc23)c(C#N)c(C2(O)CCCCC2)n1
InChIInChI=1S/C20H19F3N6O/c1-25-18-28-15(13(8-24)16(29-18)19(30)5-3-2-4-6-19)14-10-27-17-12(14)7-11(9-26-17)20(21,22)23/h7,9-10,30H,2-6H2,1H3,(H,26,27)(H,25,28,29)
InChIKeyGOCRNDRXIIIHQK-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.10
Rot. Bonds3

About 4-(1-hydroxycyclohexyl)-2-(methylamino)-6-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

4-(1-hydroxycyclohexyl)-2-(methylamino)-6-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 68669340) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 4-(1-hydroxycyclohexyl)-2-(methylamino)-6-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(1-hydroxycyclohexyl)-2-(methylamino)-6-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID68669340
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name4-(1-hydroxycyclohexyl)-2-(methylamino)-6-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCNc1nc(-c2c[nH]c3ncc(C(F)(F)F)cc23)c(C#N)c(C2(O)CCCCC2)n1
InChIInChI=1S/C20H19F3N6O/c1-25-18-28-15(13(8-24)16(29-18)19(30)5-3-2-4-6-19)14-10-27-17-12(14)7-11(9-26-17)20(21,22)23/h7,9-10,30H,2-6H2,1H3,(H,26,27)(H,25,28,29)
InChIKeyGOCRNDRXIIIHQK-UHFFFAOYSA-N
XLogP4.10
TPSA110.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxycyclohexyl)-2-(methylamino)-6-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(1-hydroxycyclohexyl)-2-(methylamino)-6-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 68669340) is 4-(1-hydroxycyclohexyl)-2-(methylamino)-6-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(1-hydroxycyclohexyl)-2-(methylamino)-6-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(1-hydroxycyclohexyl)-2-(methylamino)-6-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CNc1nc(-c2c[nH]c3ncc(C(F)(F)F)cc23)c(C#N)c(C2(O)CCCCC2)n1.
What is the InChIKey of 4-(1-hydroxycyclohexyl)-2-(methylamino)-6-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is GOCRNDRXIIIHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c1-25-18-28-15(13(8-24)16(29-18)19(30)5-3-2-4-6-19)14-10-27-17-12(14)7-11(9-26-17)20(21,22)23/h7,9-10,30H,2-6H2,1H3,(H,26,27)(H,25,28,29).
What are the key properties of 4-(1-hydroxycyclohexyl)-2-(methylamino)-6-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
4-(1-hydroxycyclohexyl)-2-(methylamino)-6-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 416.41 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxycyclohexyl)-2-(methylamino)-6-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 68669340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).